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TbCe2TmIn4

Alexandria ALEX

Alex-ID: agm023747823 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
TbCe2TmIn4
Alex-ID
agm023747823
元素数
4
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
433.55
ų
晶胞参数 a
7.8178
Å
晶胞参数 b
7.8178
Å
晶胞参数 c
11.3953
Å
α 角
56.32
°
β 角
123.68
°
γ 角
127.66
°

组成

元素组成（原子分数）
组成信息
化学式
TbCe2TmIn4
Tb
2.00 · 12.5%
Ce
4.00 · 25.0%
Tm
2.00 · 12.5%
In
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-0.3845
eV/atom
校正后总能量
-70.2515
eV
原始总能量
-70.2515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
30.7742
总磁矩
5.4591
μB

其他信息

原型 ID

ABC2D4_490_spg8

分解产物

TbCe2TmIn4

计算时间

2025-02-17 05:19:01.540028

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023747823).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm023747823
data_agm023747823
_cell_length_a     7.81779
_cell_length_b     7.81779
_cell_length_c     11.39525
_cell_angle_alpha  56.32480
_cell_angle_beta   123.67520
_cell_angle_gamma  127.65682
_cell_volume       433.55149
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.90306 0.09694 0.89226 1.00000
  Tb2 Tb 0.14533 0.85467 0.37268 1.00000
  Ce1 Ce 0.63213 0.36787 0.86364 1.00000
  Ce2 Ce 0.40164 0.59836 0.88663 1.00000
  Ce3 Ce 0.90277 0.09723 0.38974 1.00000
  Ce4 Ce 0.14849 0.85151 0.86806 1.00000
  Tm1 Tm 0.63836 0.36164 0.36351 1.00000
  Tm2 Tm 0.40274 0.59726 0.38919 1.00000
  In1 In 0.14119 0.35453 0.13277 1.00000
  In2 In 0.89331 0.58165 0.62395 1.00000
  In3 In 0.91327 0.60230 0.13322 1.00000
  In4 In 0.12260 0.35750 0.62363 1.00000
  In5 In 0.64250 0.87740 0.62363 1.00000
  In6 In 0.41835 0.10669 0.62395 1.00000
  In7 In 0.39770 0.08673 0.13322 1.00000
  In8 In 0.64547 0.85881 0.13277 1.00000
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